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AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble
[Image: see text] A limitation of traditional molecular dynamics (MD) is that reaction rates are difficult to compute. This is due to the rarity of observing transitions between metastable states since high energy barriers trap the system in these states. Recently the weighted ensemble (WE) family o...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4210180/ https://www.ncbi.nlm.nih.gov/pubmed/25207854 http://dx.doi.org/10.1021/ci500321g |